Results 71 to 80 of about 15,563,102 (204)

MgO-decorated carbon nanotubes for CO(2) adsorption: first principles calculations

, 2011
The global greenhouse effect makes it urgent to deal with the increasing greenhouse gases. In this paper the performance of MgO-decorated carbon nanotubes for CO(2) adsorption is investigated through first principles calculations.
Gang, C, Feng, Z, Feng, Z (reprint author), Chinese Acad Sci, Inst Semicond, State Key Lab Superlattices & Microstruct, Beijing 100083, Peoples R China,zhufeng@semi.ac.cn, Shan, D   +3 more
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Why first-principles calculations for alloys [PDF]

, 1991
A brief non-technical overview of first-principles calculations is presented, with emphasis on prediction of phase equilibria.
de Fontaine, D., Fontaine, D. de
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First-Principles Calculations of the Rotational Motion and Hydrogen Bond Capability of Large Organic Cations in Hybrid Perovskites

, 2018
The organic cation dynamics in organic–inorganic hybrid perovskites affect the unique physical properties of these materials. To date, the rotational dynamics of methylammonium (CH3NH3+) and formamidinium (CH­(NH2)2+) have been studied both ...
Yutaka Imamura (2592034), Shohei Kanno (4601320), Masahiko Hada (1855906)   +2 more
core   +1 more source

Charge-Induced Structural Stability and Electronic Property of Sb, Bi, and PbTe Monolayers

Metals
Flat honeycomblike Sb and Bi monolayers have been fabricated epitaxially on Ag(111) and SiC(0001) substrates, respectively, although their freestanding structures are found to prefer a buckled form. Based on ab initio total energy calculations and phonon
Chang-Tian Wang, Yuanji Xu, Chang Zhou
doaj   +1 more source

Calculation of isotope effects from first principles

Biochimica et Biophysica Acta (BBA) - Bioenergetics, 2000
Various means of calculating the effect of changing the mass of a given atom upon a chemical process are reviewed. Of particular interest is the deuterium isotope effect comparing the normal protium nucleus with its heavier deuterium congener. The replacement of the bridging protium in a neutral hydrogen bond such as the water dimer by a deuterium ...
openaire   +3 more sources

The electronic, optical, and thermodynamic properties of borophene from first-principles calculations

, 2016
Borophene (a two-dimensional boron sheet) is a new type of two-dimensional material, which was recently grown successfully on single crystal Ag substrates. In this paper, we investigate the electronic structure and bonding characteristics of borophene by
Shao, Hezhu, Peng, Bo, Zhang, Rongjun, Zhang, Hao, Xu, Yuanfeng, Zhua, Heyuan   +5 more
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First-principles calculations of helium cluster formation in palladium tritides

, 2010
The accumulation of helium atoms in metals or metal tritides is known to result in the formation of helium bubbles in the lattice and to cause degradation of the material.
Lin, Pei
core   +1 more source

First-Principles Calculations of Positron Annihilation in Solids

MRS Proceedings, 1999
ABSTRACTWe present first-principles approaches based on density functional theory for calculating positron states and annihilation characteristics in condensed matter. The treatment of the electron-positron correlation effects (the enhancement of the electron density at the positron with respect to mean-field density) is shown to play a crucial role ...
Barbiellini, B., Hakala, M., Nieminen, R. M., Puska, M. J.   +3 more
openaire   +2 more sources

First-principles calculations of the structural, dynamical, and electronic properties of liquid MgO

, 2006
First-principles calculations of the structural, dynamical, and electronic properties of liquid ...
D Bhattarai (14446794), BB Karki (15814358), L Stixrude (7678283)   +2 more
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Ideal Hopf-link mode in phonon material Ba2OsH6

JPhys Materials
Phonon systems have emerged as potential platforms for exploring nontrivial band topologies. Meanwhile, two (or more) closed nodal lines (CNLs) may nest with each other and form a Hopf-link mode in momentum space.
Jianhua Wang, Weizhen Meng, Wenhong Wang, Zhenxiang Cheng, Shifeng Qian, Xiaotian Wang   +5 more
doaj   +1 more source